3-iodo-4-methoxy-1H-indazole

• ChemBase ID: 803506
• Molecular Formular: C8H7IN2O
• Molecular Mass: 274.05845
• Monoisotopic Mass: 273.96031085
• SMILES: c1(n[nH]c2cccc(c12)OC)I
• Canonical SMILES: COc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C8H7IN2O/c1-12-6-4-2-3-5-7(6)8(9)11-10-5/h2-4H,1H3,(H,10,11)
• InChIKey: WTBLMJGTCGQTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxy-1H-indazole
• IUPAC Traditional name: 3-iodo-4-methoxy-1H-indazole
• Synonyms: 3-IODO-4-METHOXY-1H-INDAZOLE

Database IDs

• CAS Number: 944898-81-1

CALCULATED PROPERTIES

• Acid pKa: 11.50291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1001668
• LogD (pH = 7.4): 2.100135
• Log P: 2.1001685
• Molar Refractivity: 55.6069 cm^3
• Polarizability: 22.358807 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%